1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C23H29N3O — CID 110230453

IUPAC1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(CC2CC2)CC(Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C23H29N3O/c1-2-26-14-13-25(16-19-3-4-19)17-22(23(26)27)15-18-5-7-20(8-6-18)21-9-11-24-12-10-21/h5-12,19,22H,2-4,13-17H2,1H3
InChIKeyIYDVYPGDFGOZTB-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.48
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230453) has the molecular formula C23H29N3O and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230453
Molecular FormulaC23H29N3O
Molecular Weight363.50 g/mol
Exact Mass363.23
IUPAC Name1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(CC2CC2)CC(Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C23H29N3O/c1-2-26-14-13-25(16-19-3-4-19)17-22(23(26)27)15-18-5-7-20(8-6-18)21-9-11-24-12-10-21/h5-12,19,22H,2-4,13-17H2,1H3
InChIKeyIYDVYPGDFGOZTB-UHFFFAOYSA-N
XLogP3.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230453) is 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(CC2CC2)CC(Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is IYDVYPGDFGOZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-2-26-14-13-25(16-19-3-4-19)17-22(23(26)27)15-18-5-7-20(8-6-18)21-9-11-24-12-10-21/h5-12,19,22H,2-4,13-17H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 363.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).